GENERAL INFO

Title: 000194678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -969.289485858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 2.3006 2.9678 5.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0228 -75.3889 -86.6454 2.9107 -4.5541 2.0405

JOB |

Energies

Energy Value Units
SCF Done: -969.289470938 Eh
Zero-point correction 0.204982 Eh
Thermal correction to Energy 0.221292 Eh
Thermal correction to Enthalpy 0.222236 Eh
Thermal correction to Gibbs Free Energy 0.158722 Eh
Sum of electronic and zero-point Energies -969.084489 Eh
Sum of electronic and thermal Energies -969.068179 Eh
Sum of electronic and thermal Enthalpies -969.067235 Eh
Sum of electronic and thermal Free Energies -969.130749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9654 2.2409 -3.0403 5.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3329 -75.3371 -86.4963 -2.4343 -2.6423 -2.1888

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